[gmx-users] error

[Justin A. Lemkul]

shahrbanoo karbalaee wrote:
> hi
> Dear justin
> would you please tell me about this error.I run by gromacs version 3.3
> and my file consist of  peptide,tfe ,water.I want to minimize that I
> get this error.
> 

Search the list archive, this has been reported dozens (if not hundreds) of 
times.  Your system is exploding.

-Justin

> 
> Steepest Descents:
>    Tolerance (Fmax)   =  1.00000e+03
>    Number of steps    =         2000
> -------------------------------------------------------        inf, atom= 3320
> Program mdrun, VERSION 3.3.1
> Source code file: nsgrid.c, line: 226
> 
> Range checking error:
> Explanation: During neighborsearching, we assign each particle to a grid
> based on its coordinates. If your system contains collisions or parameter
> errors that give particles very high velocities you might end up with some
> coordinates being +-Infinity or NaN (not-a-number). Obviously, we cannot
> put these on a grid, so this is usually where we detect those errors.
> Make sure your system is properly energy-minimized and that the potential
> energy seems reasonable before trying again.
> 
> Variable ci has value -2147483648. It should have been within [ 0 .. 1521 ]
> Please report this to the mailing list (gmx-users at gromacs.org)
> -------------------------------------------------------
> 
> "Does All This Money Really Have To Go To Charity ?" (Rick)
> 
> best
> sh-karbalaee
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-- 
========================================

Justin A. Lemkul
Graduate Research Assistant
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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